2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine

C19H26N4O — CID 111034997

IUPAC2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCN(C)Cc2ccccc2)cc1
InChIInChI=1S/C19H26N4O/c1-23(15-16-7-4-3-5-8-16)14-6-13-21-19(20)22-17-9-11-18(24-2)12-10-17/h3-5,7-12H,6,13-15H2,1-2H3,(H3,20,21,22)
InChIKeyRZOABVFVYNREHV-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.94
Rot. Bonds8

About 2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine

2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 111034997) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine
PubChem CID111034997
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCN(C)Cc2ccccc2)cc1
InChIInChI=1S/C19H26N4O/c1-23(15-16-7-4-3-5-8-16)14-6-13-21-19(20)22-17-9-11-18(24-2)12-10-17/h3-5,7-12H,6,13-15H2,1-2H3,(H3,20,21,22)
InChIKeyRZOABVFVYNREHV-UHFFFAOYSA-N
XLogP2.94
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111078698
2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111035049
2-[3-[benzyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034994
2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
CID 111600358
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111078721
2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111078731
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111807843
2-[3-(diethylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111025337
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559
2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111092837

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine (CID 111034997) is 2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCCN(C)Cc2ccccc2)cc1.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is RZOABVFVYNREHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-23(15-16-7-4-3-5-8-16)14-6-13-21-19(20)22-17-9-11-18(24-2)12-10-17/h3-5,7-12H,6,13-15H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine?
2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 326.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 111034997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).